Details of the Drug

General Information of Drug (ID: DMCH5M1)

• Drug Name: N-Cyclohexylethyl-ETAV
• Synonyms: N-Cyclohexylethyl-ETAV; CHEMBL493688; SCHEMBL17856941

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 528.6
  Logarithm of the Partition Coefficient (xlogp); -0.3
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C25H44N4O8
  IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(2-cyclohexylethylamino)-5-oxopentanoic acid
  Canonical SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCC(=O)O)NCCC1CCCCC1
  InChI: InChI=1S/C25H44N4O8/c1-14(2)20(25(36)37)28-22(33)15(3)27-24(35)21(16(4)30)29-23(34)18(10-11-19(31)32)26-13-12-17-8-6-5-7-9-17/h14-18,20-21,26,30H,5-13H2,1-4H3,(H,27,35)(H,28,33)(H,29,34)(H,31,32)(H,36,37)/t15-,16?,18-,20-,21-/m0/s1
  InChIKey: APPLGLBBZPGQBX-GDEPEFMTSA-N
• Cross-matching ID:
  PubChem CID: 44568836
  TTD ID: D0SU5M

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Presynaptic density protein 95 (DLG4)	TT9PB26	DLG4_HUMAN	Inhibitor	[1]

References

• [1] Modified peptides as potent inhibitors of the postsynaptic density-95/N-methyl-D-aspartate receptor interaction. J Med Chem. 2008 Oct 23;51(20):6450-9.